2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione

C10H8N2S — CID 19793737

IUPAC2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1c1ncccn1
InChIInChI=1S/C10H8N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-4,6-7H,5H2
InChIKeyXOSXULYNMMGPSF-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.19
Rot. Bonds1

About 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione

2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione (PubChem CID 19793737) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione
PubChem CID19793737
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione
SMILESS=C1CC=CC=C1c1ncccn1
InChIInChI=1S/C10H8N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-4,6-7H,5H2
InChIKeyXOSXULYNMMGPSF-UHFFFAOYSA-N
XLogP2.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione (CID 19793737) is 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione is S=C1CC=CC=C1c1ncccn1.
What is the InChIKey of 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
The InChIKey is XOSXULYNMMGPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-4,6-7H,5H2.
What are the key properties of 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione has a molecular weight of 188.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 19793737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).